Receptor
PDB id Resolution Class Description Source Keywords
4B74 2.18 Å EC: 3.4.21.98 DISCOVERY OF AN ALLOSTERIC MECHANISM FOR THE REGULATION OF HCV NS3 PROTEIN FUNCTION HEPATITIS C VIRUS (ISOLATE BK) HYDROLASE HCV HELICASE-PROTEASE ALLOSTERIC POCKET FUSION
Ref.: DISCOVERY OF AN ALLOSTERIC MECHANISM FOR THE REGULA HCV NS3 PROTEIN FUNCTION NAT.CHEM.BIOL. V. 8 920 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1LH A:1721;
B:1721;
Valid;
Valid;
none;
none;
Kd = 0.022 uM
409.925 C21 H29 Cl F N3 O2 CC[C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B74 2.18 Å EC: 3.4.21.98 DISCOVERY OF AN ALLOSTERIC MECHANISM FOR THE REGULATION OF HCV NS3 PROTEIN FUNCTION HEPATITIS C VIRUS (ISOLATE BK) HYDROLASE HCV HELICASE-PROTEASE ALLOSTERIC POCKET FUSION
Ref.: DISCOVERY OF AN ALLOSTERIC MECHANISM FOR THE REGULA HCV NS3 PROTEIN FUNCTION NAT.CHEM.BIOL. V. 8 920 2012
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4B71 - DJL C15 H16 Cl F N O CC[C@H](c1....
2 3O8D - ADP BEF n/a n/a
3 4B6E - 10L C7 H7 N3 c1cc2cn[nH....
4 4B73 Kd = 0.062 uM 4VA C19 H23 Cl F N2 O2 CC[C@H](c1....
5 4B74 Kd = 0.022 uM 1LH C21 H29 Cl F N3 O2 CC[C@H](c1....
6 4B76 Kd = 29 uM PW1 C13 H12 F2 N O c1ccc(cc1)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4B71 - DJL C15 H16 Cl F N O CC[C@H](c1....
2 3O8D - ADP BEF n/a n/a
3 4B6E - 10L C7 H7 N3 c1cc2cn[nH....
4 4B73 Kd = 0.062 uM 4VA C19 H23 Cl F N2 O2 CC[C@H](c1....
5 4B74 Kd = 0.022 uM 1LH C21 H29 Cl F N3 O2 CC[C@H](c1....
6 4B76 Kd = 29 uM PW1 C13 H12 F2 N O c1ccc(cc1)....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 5E4F - ALF ADP n/a n/a
2 4B71 - DJL C15 H16 Cl F N O CC[C@H](c1....
3 3O8D - ADP BEF n/a n/a
4 4B6E - 10L C7 H7 N3 c1cc2cn[nH....
5 4B73 Kd = 0.062 uM 4VA C19 H23 Cl F N2 O2 CC[C@H](c1....
6 4B74 Kd = 0.022 uM 1LH C21 H29 Cl F N3 O2 CC[C@H](c1....
7 4B76 Kd = 29 uM PW1 C13 H12 F2 N O c1ccc(cc1)....
8 4OK5 ic50 = 31 uM 2T2 C19 H15 N O2 C#Cc1cccc(....
9 4OK3 ic50 = 71 uM 2SY C17 H14 Cl N O2 c1ccc2c(c1....
10 4OK6 ic50 = 14 uM 2T7 C18 H16 N2 O5 COc1ccc(cc....
11 4OJQ ic50 = 500 uM 2SX C10 H8 Br N O2 c1cc2c(cc1....
12 4OKS Kd = 33 uM 2T9 C24 H22 N4 O5 COc1ccc(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1LH; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1LH 1 1
2 4VA 0.736842 0.854545
Similar Ligands (3D)
Ligand no: 1; Ligand: 1LH; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B74; Ligand: 1LH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4b74.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4B74; Ligand: 1LH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4b74.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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